3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

C25H25FN2O2 — CID 18182415

IUPAC3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCC(O)C#Cc1ccc(C#CC2(O)CN3CCC2CC3)c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H25FN2O2/c1-18(29)2-8-23-9-5-20(24(27-23)16-19-3-6-22(26)7-4-19)10-13-25(30)17-28-14-11-21(25)12-15-28/h3-7,9,18,21,29-30H,11-12,14-17H2,1H3
InChIKeyXXPUCEXEQCWRHK-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.35
Rot. Bonds2

About 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol

3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (PubChem CID 18182415) has the molecular formula C25H25FN2O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.

Molecular Properties

Compound Name3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
PubChem CID18182415
Molecular FormulaC25H25FN2O2
Molecular Weight404.49 g/mol
Exact Mass404.19
IUPAC Name3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol
SMILESCC(O)C#Cc1ccc(C#CC2(O)CN3CCC2CC3)c(Cc2ccc(F)cc2)n1
InChIInChI=1S/C25H25FN2O2/c1-18(29)2-8-23-9-5-20(24(27-23)16-19-3-6-22(26)7-4-19)10-13-25(30)17-28-14-11-21(25)12-15-28/h3-7,9,18,21,29-30H,11-12,14-17H2,1H3
InChIKeyXXPUCEXEQCWRHK-UHFFFAOYSA-N
XLogP2.35
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The IUPAC name of 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol (CID 18182415) is 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol.
What is the SMILES notation for 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The canonical SMILES for 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is CC(O)C#Cc1ccc(C#CC2(O)CN3CCC2CC3)c(Cc2ccc(F)cc2)n1.
What is the InChIKey of 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
The InChIKey is XXPUCEXEQCWRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN2O2/c1-18(29)2-8-23-9-5-20(24(27-23)16-19-3-6-22(26)7-4-19)10-13-25(30)17-28-14-11-21(25)12-15-28/h3-7,9,18,21,29-30H,11-12,14-17H2,1H3.
What are the key properties of 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol?
3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol has a molecular weight of 404.49 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[(4-fluorophenyl)methyl]-6-(3-hydroxybut-1-ynyl)-3-pyridinyl]ethynyl]-1-azabicyclo[2.2.2]octan-3-ol is sourced from PubChem (CID 18182415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).